3-[2-(2,7-diazaspiro[4.4]nonan-2-yl)ethyl]-6-(3,4-dichlorobenzoyl)-1,3-benzothiazol-2-one

C23H23Cl2N3O2S — CID 171827367

IUPAC3-[2-(2,7-diazaspiro[4.4]nonan-2-yl)ethyl]-6-(3,4-dichlorobenzoyl)-1,3-benzothiazol-2-one
SMILESO=C(c1ccc(Cl)c(Cl)c1)c1ccc2c(c1)sc(=O)n2CCN1CCC2(CCNC2)C1
InChIInChI=1S/C23H23Cl2N3O2S/c24-17-3-1-15(11-18(17)25)21(29)16-2-4-19-20(12-16)31-22(30)28(19)10-9-27-8-6-23(14-27)5-7-26-13-23/h1-4,11-12,26H,5-10,13-14H2
InChIKeyIBRZEAWWRGNMKA-UHFFFAOYSA-N
MW476.43 g/mol
LogP4.29
Rot. Bonds5

About 3-[2-(2,7-diazaspiro[4.4]nonan-2-yl)ethyl]-6-(3,4-dichlorobenzoyl)-1,3-benzothiazol-2-one

3-[2-(2,7-diazaspiro[4.4]nonan-2-yl)ethyl]-6-(3,4-dichlorobenzoyl)-1,3-benzothiazol-2-one (PubChem CID 171827367) has the molecular formula C23H23Cl2N3O2S and a molecular weight of 476.43 g/mol. Its IUPAC name is 3-[2-(2,7-diazaspiro[4.4]nonan-2-yl)ethyl]-6-(3,4-dichlorobenzoyl)-1,3-benzothiazol-2-one.

Molecular Properties

Compound Name3-[2-(2,7-diazaspiro[4.4]nonan-2-yl)ethyl]-6-(3,4-dichlorobenzoyl)-1,3-benzothiazol-2-one
PubChem CID171827367
Molecular FormulaC23H23Cl2N3O2S
Molecular Weight476.43 g/mol
Exact Mass475.09
IUPAC Name3-[2-(2,7-diazaspiro[4.4]nonan-2-yl)ethyl]-6-(3,4-dichlorobenzoyl)-1,3-benzothiazol-2-one
SMILESO=C(c1ccc(Cl)c(Cl)c1)c1ccc2c(c1)sc(=O)n2CCN1CCC2(CCNC2)C1
InChIInChI=1S/C23H23Cl2N3O2S/c24-17-3-1-15(11-18(17)25)21(29)16-2-4-19-20(12-16)31-22(30)28(19)10-9-27-8-6-23(14-27)5-7-26-13-23/h1-4,11-12,26H,5-10,13-14H2
InChIKeyIBRZEAWWRGNMKA-UHFFFAOYSA-N
XLogP4.29
TPSA54.34 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.43
LogP ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(2,7-diazaspiro[4.4]nonan-2-yl)ethyl]-6-(3,4-dichlorobenzoyl)-1,3-benzothiazol-2-one?
The IUPAC name of 3-[2-(2,7-diazaspiro[4.4]nonan-2-yl)ethyl]-6-(3,4-dichlorobenzoyl)-1,3-benzothiazol-2-one (CID 171827367) is 3-[2-(2,7-diazaspiro[4.4]nonan-2-yl)ethyl]-6-(3,4-dichlorobenzoyl)-1,3-benzothiazol-2-one.
What is the SMILES notation for 3-[2-(2,7-diazaspiro[4.4]nonan-2-yl)ethyl]-6-(3,4-dichlorobenzoyl)-1,3-benzothiazol-2-one?
The canonical SMILES for 3-[2-(2,7-diazaspiro[4.4]nonan-2-yl)ethyl]-6-(3,4-dichlorobenzoyl)-1,3-benzothiazol-2-one is O=C(c1ccc(Cl)c(Cl)c1)c1ccc2c(c1)sc(=O)n2CCN1CCC2(CCNC2)C1.
What is the InChIKey of 3-[2-(2,7-diazaspiro[4.4]nonan-2-yl)ethyl]-6-(3,4-dichlorobenzoyl)-1,3-benzothiazol-2-one?
The InChIKey is IBRZEAWWRGNMKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23Cl2N3O2S/c24-17-3-1-15(11-18(17)25)21(29)16-2-4-19-20(12-16)31-22(30)28(19)10-9-27-8-6-23(14-27)5-7-26-13-23/h1-4,11-12,26H,5-10,13-14H2.
What are the key properties of 3-[2-(2,7-diazaspiro[4.4]nonan-2-yl)ethyl]-6-(3,4-dichlorobenzoyl)-1,3-benzothiazol-2-one?
3-[2-(2,7-diazaspiro[4.4]nonan-2-yl)ethyl]-6-(3,4-dichlorobenzoyl)-1,3-benzothiazol-2-one has a molecular weight of 476.43 g/mol, XLogP of 4.29, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(2,7-diazaspiro[4.4]nonan-2-yl)ethyl]-6-(3,4-dichlorobenzoyl)-1,3-benzothiazol-2-one is sourced from PubChem (CID 171827367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).